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Mickaël Véril 2021-01-18 10:31:30 +01:00
parent af91b05984
commit c34f067956
16 changed files with 97031 additions and 0 deletions
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cyclopentadiene/cc-pvdz/cyclopentadiene.restart.slaves.out Normal file
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Master : olympecomp258.bullx
Slaves : olympecomp259.bullx,olympecomp261.bullx,olympecomp256.bullx,olympecomp253.bullx,olympecomp257.bullx,olympecomp260.bullx,olympecomp262.bullx,olympecomp255.bullx,olympecomp254.bullx
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform cyclopentadiene.restart
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 29/12/2020 12:37:39
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : cyclopentadiene.restart
Task server running : tcp://172.28.1.15:41279
* mo_num 100
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010891 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.029738 s ] [ CPU TIME: 1.982675 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010891 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.039338 s ] [ CPU TIME: 2.586692 s ] <<<<< ..
* N_int 2
MO map initialized: 12753775
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.052743 s ] [ CPU TIME: 3.475874 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011101 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.065065 s ] [ CPU TIME: 4.312100 s ] <<<<< ..
AO map initialized : 15487395
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011360 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.111123 s ] [ CPU TIME: 7.492750 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011395 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.114726 s ] [ CPU TIME: 7.736241 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011433 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.120051 s ] [ CPU TIME: 8.059725 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011475 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.124525 s ] [ CPU TIME: 8.332220 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011654 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.130125 s ] [ CPU TIME: 8.722276 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011654 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.131614 s ] [ CPU TIME: 8.828247 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013126 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.260186 s ] [ CPU TIME: 16.026716 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013275 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.263818 s ] [ CPU TIME: 16.266553 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013298 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.267373 s ] [ CPU TIME: 16.501558 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013309 GB ] [ VIRT MEM : 5.014397 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.269838 s ] [ CPU TIME: 16.664865 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.000000 0.000000 -1.233581
C 6.000000 0.000000 1.175880 -0.300949
C 6.000000 0.000000 -1.175880 -0.300949
C 6.000000 0.000000 0.732987 0.972484
C 6.000000 0.000000 -0.732987 0.972484
H 1.000000 0.879125 0.000000 -1.886063
H 1.000000 -0.879125 0.000000 -1.886063
H 1.000000 0.000000 2.204290 -0.625046
H 1.000000 0.000000 -2.204290 -0.625046
H 1.000000 0.000000 1.346833 1.859276
H 1.000000 0.000000 -1.346833 1.859276
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 126.203941345215 MB
Number of AO integrals : 10501265
cpu time : 293.566403000000 s
wall time : 4.85229516029358 s ( x 60.5005246593940 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.139915 GB ] [ VIRT MEM : 5.208889 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5.009221 s ] [ CPU TIME: 302.841172 s ] <<<<< ..
Buffers : 34.28730 MB / core
Starting slaves
18.09524 % in 5.59034991264343 s 232.511306762695 MB
Molecular integrals provided:
Size of MO map 232.915626525879 MB
Number of MO integrals: 12749741
cpu time : 483.280634000000 s
wall time : 8.23500394821167 s ( x 58.6861447838104 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.667450 GB ] [ VIRT MEM : 5.784248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.221709 s ] [ CPU TIME: 785.869864 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.667660 GB ] [ VIRT MEM : 5.784248 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 13.224378 s ] [ CPU TIME: 786.059331 s ] <<<<< ..
* Number of determinants 41943040
* Dimension of the psi arrays 41943040
Read psi_coef 41943040 1
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.289467 GB ] [ VIRT MEM : 6.410233 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.385558 s ] [ CPU TIME: 1974.821335 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.289467 GB ] [ VIRT MEM : 6.410233 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 99.386126 s ] [ CPU TIME: 1974.821709 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.789291 GB ] [ VIRT MEM : 8.911217 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 433.272222 s ] [ CPU TIME: 6546.557164 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.789368 GB ] [ VIRT MEM : 8.911217 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 433.377097 s ] [ CPU TIME: 6548.819452 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 3.789368 GB ] [ VIRT MEM : 8.911217 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 433.377901 s ] [ CPU TIME: 6548.872363 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.040936 GB ] [ VIRT MEM : 10.190140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 437.824026 s ] [ CPU TIME: 6729.856033 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 5.065857 GB ] [ VIRT MEM : 10.234112 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 437.838728 s ] [ CPU TIME: 6730.823768 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.065857 GB ] [ VIRT MEM : 10.234112 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 437.839586 s ] [ CPU TIME: 6730.882721 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 5.065857 GB ] [ VIRT MEM : 10.234112 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 437.866136 s ] [ CPU TIME: 6732.684351 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 5.065857 GB ] [ VIRT MEM : 10.234112 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 437.866940 s ] [ CPU TIME: 6732.739008 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.065857 GB ] [ VIRT MEM : 10.234112 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 437.879672 s ] [ CPU TIME: 6733.615992 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 3027048
* Number of unique alpha determinants 3060083
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.287010 GB ] [ VIRT MEM : 19.953045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 469.305506 s ] [ CPU TIME: 7354.580972 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.287010 GB ] [ VIRT MEM : 19.953045 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 469.574002 s ] [ CPU TIME: 7360.254832 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.290760 GB ] [ VIRT MEM : 20.019264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 469.639801 s ] [ CPU TIME: 7364.799538 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.290760 GB ] [ VIRT MEM : 20.019264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 469.640692 s ] [ CPU TIME: 7364.862558 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 12.291801 GB ] [ VIRT MEM : 20.019264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 469.807700 s ] [ CPU TIME: 7365.180186 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 12.291958 GB ] [ VIRT MEM : 20.019264 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 469.834547 s ] [ CPU TIME: 7367.080794 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 14.236195 GB ] [ VIRT MEM : 24.858788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2237.152807 s ] [ CPU TIME: 124495.480616 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 14.236195 GB ] [ VIRT MEM : 24.858788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2237.153420 s ] [ CPU TIME: 124495.481003 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 14.236195 GB ] [ VIRT MEM : 24.858788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2237.153970 s ] [ CPU TIME: 124495.481365 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.236195 GB ] [ VIRT MEM : 24.858788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2237.154157 s ] [ CPU TIME: 124495.481493 s ] <<<<< ..
* Nuclear repulsion energy 156.8900156615400
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 14.236195 GB ] [ VIRT MEM : 24.858788 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2237.154735 s ] [ CPU TIME: 124495.481858 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 16.580032 GB ] [ VIRT MEM : 27.204998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2239.494455 s ] [ CPU TIME: 124536.635233 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 16.580032 GB ] [ VIRT MEM : 27.204998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2239.508292 s ] [ CPU TIME: 124536.635758 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 16.580032 GB ] [ VIRT MEM : 27.204998 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2239.509046 s ] [ CPU TIME: 124536.636261 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.830063 GB ] [ VIRT MEM : 28.455490 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2240.449865 s ] [ CPU TIME: 124537.573555 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 18.140942 GB ] [ VIRT MEM : 28.768482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2241.563395 s ] [ CPU TIME: 124617.511559 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 18.140942 GB ] [ VIRT MEM : 28.768482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2241.564657 s ] [ CPU TIME: 124617.601887 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 18.140942 GB ] [ VIRT MEM : 28.768482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2241.565486 s ] [ CPU TIME: 124617.661092 s ] <<<<< ..
.. >>>>> [ RES MEM : 18.140942 GB ] [ VIRT MEM : 28.768482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2241.565868 s ] [ CPU TIME: 124617.688510 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41943040
* Number of threads for diagonalization 72
* Memory(Gb) 64.66508470475674
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.4336989336 0.005144 0.166E-10
2 -193.4336989337 0.005144 0.867E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 43.779255 GB ] [ VIRT MEM : 76.895702 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5820.345786 s ] [ CPU TIME: 360588.212763 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.841938 GB ] [ VIRT MEM : 28.455742 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5822.589659 s ] [ CPU TIME: 360596.820559 s ] <<<<< ..
* Energy of state 1 -193.4336989336754
* S^2 of state 1 0.5143627766786352E-02
* Saved determinants 41943040
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 16.282078 GB ] [ VIRT MEM : 26.893154 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6344.509256 s ] [ CPU TIME: 366552.237622 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 16.282078 GB ] [ VIRT MEM : 26.893154 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6344.519696 s ] [ CPU TIME: 366552.940482 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 14.276714 GB ] [ VIRT MEM : 20.513435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6363.812152 s ] [ CPU TIME: 367014.937280 s ] <<<<< ..
.. >>>>> [ RES MEM : 14.276714 GB ] [ VIRT MEM : 20.513435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6363.826555 s ] [ CPU TIME: 367015.959793 s ] <<<<< ..
* Number of generators 41932448
.. >>>>> [ RES MEM : 14.276714 GB ] [ VIRT MEM : 20.513435 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6363.917425 s ] [ CPU TIME: 367022.485659 s ] <<<<< ..
* Number of selectors 41932448
* Number of comb teeth 100
* Number of core MOs 5
* pt2_n_tasks_max 638
* PT2 Energy denominator -193.4336989336754
.. >>>>> [ RES MEM : 25.527527 GB ] [ VIRT MEM : 31.770649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6392.974634 s ] [ CPU TIME: 368281.280774 s ] <<<<< ..
* Number of generators 41932448
.. >>>>> [ RES MEM : 25.527527 GB ] [ VIRT MEM : 31.770649 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6393.061424 s ] [ CPU TIME: 368281.367292 s ] <<<<< ..
* Number of selectors 41932448
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 42604212
* Number of fragmented tasks 16241
* Number of threads for PT2 72
* Memory (Gb) 27.66306594371796
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
* Number of virtual MOs 0
* Number of active MOs 95
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
54 55 56 57 58 59
60 61 62 63 64 65
66 67 68 69 70 71
72 73 74 75 76 77
78 79 80 81 82 83
84 85 86 87 88 89
90 91 92 93 94 95
96 97 98 99 100
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 40.964603 GB ] [ VIRT MEM : 49.414444 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6536.600607 s ] [ CPU TIME: 369774.620026 s ] <<<<< ..
3 -193.4990333762 0.170E-02 0.4982292536 0.0088018251 807.2338
4 -193.4987098616 0.118E-02 0.4933110938 0.0088033362 986.6959
6 -193.4989488676 0.791E-03 0.4949270414 0.0088397515 1067.7089
7 -193.4987088358 0.727E-03 0.4936717698 0.0087982681 1235.7589
8 -193.4990028753 0.696E-03 0.4960407974 0.0088373229 1309.8339
10 -193.4988163598 0.562E-03 0.4948783587 0.0088081157 1343.0549
12 -193.4988078114 0.491E-03 0.4947356594 0.0088068687 1355.7799
14 -193.4989570144 0.420E-03 0.4962116086 0.0088220527 1421.7852
15 -193.4989633991 0.391E-03 0.4957562648 0.0088305648 1629.0879
21 -193.4987568063 0.387E-03 0.4941382791 0.0088042381 1704.6322
24 -193.4986936825 0.377E-03 0.4936177635 0.0087975668 1805.7310
25 -193.4986947869 0.361E-03 0.4938713878 0.0087947411 1835.7578
27 -193.4986411477 0.314E-03 0.4936355638 0.0087842751 1905.4080
28 -193.4986770724 0.304E-03 0.4937154624 0.0087916576 1948.6753
29 -193.4985639220 0.312E-03 0.4927575317 0.0087772841 2100.3130
33 -193.4986503978 0.326E-03 0.4933897685 0.0087893888 2102.1052
35 -193.4986078642 0.300E-03 0.4930464538 0.0087843591 2160.6460
36 -193.4985710170 0.294E-03 0.4927150175 0.0087800081 2392.4799
44 -193.4985819703 0.266E-03 0.4929036713 0.0087811744 2439.6818
49 -193.4986322808 0.237E-03 0.4931505637 0.0087912640 2554.8930
59 -193.4985432110 0.204E-03 0.4923389569 0.0087801377 2663.7690
62 -193.4986089977 0.200E-03 0.4927924561 0.0087900580 2666.9386
63 -193.4986018525 0.197E-03 0.4927830536 0.0087883436 2787.8779
70 -193.4985302341 0.186E-03 0.4920051245 0.0087822583 2803.4411
86 -193.4985186244 0.185E-03 0.4918972682 0.0087809174 2838.4721
95 -193.4985317935 0.171E-03 0.4918899762 0.0087842096 2843.4555
97 -193.4985154623 0.171E-03 0.4917964904 0.0087813200 2856.5813
100 -193.4985191320 0.163E-03 0.4918417106 0.0087819888 2877.5141
105 -193.4985639959 0.165E-03 0.4922922079 0.0087862236 2913.5210
107 -193.4985688522 0.162E-03 0.4923088770 0.0087870562 2960.8429
108 -193.4985786392 0.161E-03 0.4924530815 0.0087873634 2989.3780
114 -193.4986317040 0.160E-03 0.4931780510 0.0087899881 3036.2110
119 -193.4986423488 0.154E-03 0.4932681165 0.0087911323 3050.5750
120 -193.4986498196 0.153E-03 0.4932757133 0.0087927834 3061.8179
122 -193.4986789264 0.153E-03 0.4934009286 0.0087983878 3073.3830
123 -193.4986519811 0.154E-03 0.4931583815 0.0087951801 3126.7928
127 -193.4986387922 0.151E-03 0.4930640441 0.0087929896 3147.0959
128 -193.4986415137 0.150E-03 0.4930677305 0.0087936091 3158.3849
129 -193.4986188161 0.150E-03 0.4928513359 0.0087910342 3181.1168
132 -193.4986064521 0.147E-03 0.4927574127 0.0087892670 3188.9078
133 -193.4985323482 0.143E-03 0.4921716406 0.0087791725 3191.4301
134 -193.4985263025 0.142E-03 0.4921493982 0.0087781818 3207.8989
136 -193.4985330414 0.141E-03 0.4922526913 0.0087784051 3213.4992
137 -193.4985486591 0.141E-03 0.4924275936 0.0087797434 3227.6608
138 -193.4985603516 0.140E-03 0.4925402109 0.0087810198 3248.9980
139 -193.4985756899 0.140E-03 0.4926664194 0.0087829863 3311.3870
143 -193.4985776988 0.138E-03 0.4926326071 0.0087839599 3331.3391
146 -193.4985177859 0.138E-03 0.4920931012 0.0087771586 3363.3010
150 -193.4985062922 0.137E-03 0.4919400826 0.0087766281 3369.0525
152 -193.4984991693 0.135E-03 0.4918837909 0.0087757698 3393.3699
154 -193.4985042634 0.134E-03 0.4919600555 0.0087761565 3404.6099
155 -193.4985040542 0.133E-03 0.4919896622 0.0087756653 3425.4631
156 -193.4985216224 0.133E-03 0.4921250297 0.0087779343 3464.4666
157 -193.4985739621 0.130E-03 0.4925345992 0.0087847739 3465.6011
158 -193.4985719979 0.129E-03 0.4924977836 0.0087846967 3537.0146
159 -193.4985666112 0.129E-03 0.4924597670 0.0087838987 3653.1683
160 -193.4985543676 0.128E-03 0.4923437997 0.0087824874 3656.1339
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 30.620197 GB ] [ VIRT MEM : 35.261871 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10213.742712 s ] [ CPU TIME: 614310.770483 s ] <<<<< ..
* Number of generators 41932448
.. >>>>> [ RES MEM : 30.620197 GB ] [ VIRT MEM : 35.261871 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10213.833653 s ] [ CPU TIME: 614310.861141 s ] <<<<< ..
* Number of selectors 41932448
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9067825910682842
Summary at N_det = 41943040
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.43369893
# PT2 -0.06485373 0.00011350
# rPT2 -0.06428909 0.00011251
#
# E+PT2 -193.49855267 0.00011350
# E+rPT2 -193.49798802 0.00011251
# ============ =============================
N_det = 41943040
N_states = 1
* State 1
< S^2 > = 5.143627766786352E-003
E = -193.433698933675
Variance = 0.492288299419557
PT norm = 9.371745336610252E-002
PT2 = -6.485373439511381E-002
rPT2 = -6.428908585709898E-002
E+PT2 = -193.498552668071 +/- 1.134983448710541E-004
E+rPT2 = -193.497988019533 +/- 1.125101724073360E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 30.620316 GB ] [ VIRT MEM : 35.265606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10236.184729 s ] [ CPU TIME: 615509.507678 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 156.890015661540
Ven = -762.965365618147
Vee = 219.385653693342
Vecp = 0.000000000000000E+000
T = 193.255997329589
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 30.620399 GB ] [ VIRT MEM : 35.265606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10652.427699 s ] [ CPU TIME: 645400.044780 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 30.620419 GB ] [ VIRT MEM : 35.265606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10652.440690 s ] [ CPU TIME: 645400.958277 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 30.620430 GB ] [ VIRT MEM : 35.265606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10652.464120 s ] [ CPU TIME: 645402.610281 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 30.620441 GB ] [ VIRT MEM : 35.265606 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 10652.511611 s ] [ CPU TIME: 645405.945615 s ] <<<<< ..
* Number of unique beta determinants 4484452
* Number of unique alpha determinants 4582532
.. >>>>> [ RES MEM : 45.436916 GB ] [ VIRT MEM : 55.665680 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 18109.245569 s ] [ CPU TIME: 1137762.914376 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83886080
* Number of threads for diagonalization 72
* Memory(Gb) 124.7876353450119
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -193.4336989340 0.005144 0.107E-02
2 -193.4424907608 0.006554 0.206E-03
3 -193.4428033755 0.006845 0.256E-04
4 -193.4428514475 0.006965 0.122E-05
5 -193.4428572552 0.006980 0.186E-06
6 -193.4428582732 0.006979 0.420E-07
7 -193.4428584963 0.006980 0.102E-07
8 -193.4428585499 0.006981 0.274E-08
9 -193.4428585633 0.006981 0.661E-09
10 -193.4428585665 0.006980 0.145E-09
11 -193.4428585672 0.006980 0.320E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 130.410645 GB ] [ VIRT MEM : 151.872562 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100037.567293 s ] [ CPU TIME: 6580945.384471 s ] <<<<< ..
.. >>>>> [ RES MEM : 44.785881 GB ] [ VIRT MEM : 54.995102 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 100045.753656 s ] [ CPU TIME: 6580956.684163 s ] <<<<< ..
* Energy of state 1 -193.4428585672468
* S^2 of state 1 0.6980371598887794E-02
* Saved determinants 83886080
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 40.850189 GB ] [ VIRT MEM : 45.473896 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101154.533123 s ] [ CPU TIME: 6594324.253976 s ] <<<<< ..
* Number of generators 83867829
.. >>>>> [ RES MEM : 40.850189 GB ] [ VIRT MEM : 45.473896 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101154.729660 s ] [ CPU TIME: 6594337.687909 s ] <<<<< ..
* Number of selectors 83867829
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -193.4428585672468
.. >>>>> [ RES MEM : 55.227684 GB ] [ VIRT MEM : 59.853127 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101225.801345 s ] [ CPU TIME: 6597312.378232 s ] <<<<< ..
* Number of generators 83867829
.. >>>>> [ RES MEM : 55.227684 GB ] [ VIRT MEM : 59.853127 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 101225.982485 s ] [ CPU TIME: 6597312.558875 s ] <<<<< ..
* Number of selectors 83867829
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 84567803
* Number of fragmented tasks 17161
* Number of threads for PT2 72
* Memory (Gb) 31.92379601608962
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -193.5017150752 0.167E-02 0.4497513256 0.0079428605 1208.5738
4 -193.5011746412 0.128E-02 0.4444443744 0.0078837180 1411.9327
5 -193.5012671831 0.877E-03 0.4446747533 0.0079038235 1703.9787
6 -193.5012136275 0.789E-03 0.4438811850 0.0078992191 1706.6591
7 -193.5008924694 0.767E-03 0.4411386565 0.0078590179 1874.7494
8 -193.5010602037 0.682E-03 0.4420794217 0.0078871230 2046.9358
9 -193.5015660330 0.804E-03 0.4474296006 0.0079353514 2175.9397
10 -193.5020739535 0.848E-03 0.4529467062 0.0079809958 2226.7177
13 -193.5022151997 0.642E-03 0.4538524890 0.0080000385 2325.9879
14 -193.5023309394 0.586E-03 0.4548086314 0.0080137083 2532.8167
15 -193.5025787379 0.540E-03 0.4568563697 0.0080443328 2624.0088
17 -193.5027824276 0.502E-03 0.4587775084 0.0080680166 2631.5768
19 -193.5030808085 0.493E-03 0.4619684160 0.0080949226 2723.5577
20 -193.5030107720 0.455E-03 0.4612092666 0.0080898493 2944.1867
22 -193.5031288427 0.421E-03 0.4623937497 0.0081020158 3019.1423
23 -193.5030638221 0.404E-03 0.4614873597 0.0081001306 3083.7507
24 -193.5029542632 0.402E-03 0.4605297763 0.0080866470 3226.5898
28 -193.5029635390 0.349E-03 0.4608030567 0.0080843425 3296.4191
29 -193.5030714484 0.354E-03 0.4617474475 0.0080969436 3323.3917
30 -193.5031010171 0.343E-03 0.4619788361 0.0081002425 3495.7387
31 -193.5030574673 0.344E-03 0.4617944349 0.0080911780 3579.6398
32 -193.5031126289 0.338E-03 0.4622138591 0.0080984521 3646.1867
33 -193.5030957255 0.328E-03 0.4619417648 0.0080990911 3683.8208
34 -193.5029858325 0.331E-03 0.4609990721 0.0080865503 3866.6577
37 -193.5030675767 0.317E-03 0.4617376643 0.0080959449 3930.6139
39 -193.5029789768 0.316E-03 0.4608588505 0.0080868744 4074.7931
43 -193.5029206106 0.299E-03 0.4600537386 0.0080820672 4127.1237
45 -193.5027831554 0.292E-03 0.4588284667 0.0080653352 4275.0986
47 -193.5027528595 0.275E-03 0.4584778891 0.0080632047 4290.9458
48 -193.5026856643 0.277E-03 0.4577399124 0.0080570358 4357.5067
51 -193.5027021646 0.280E-03 0.4577623926 0.0080602100 4381.5447
52 -193.5027001658 0.276E-03 0.4576304857 0.0080618080 4546.1047
53 -193.5026800261 0.271E-03 0.4574104634 0.0080604530 4548.2918
54 -193.5026539314 0.267E-03 0.4571122165 0.0080582273 4644.7351
55 -193.5026522326 0.263E-03 0.4571258588 0.0080574709 4684.7934
58 -193.5025804161 0.252E-03 0.4566866700 0.0080455414 4793.4317
63 -193.5026483592 0.243E-03 0.4571707370 0.0080548292 4891.0290
68 -193.5026501016 0.226E-03 0.4570827057 0.0080561214 4893.7458
70 -193.5026809737 0.227E-03 0.4573629877 0.0080595149 4903.4886
71 -193.5026511609 0.226E-03 0.4570806693 0.0080559861 4963.6374
74 -193.5026178345 0.228E-03 0.4566871295 0.0080533816 5086.5446
86 -193.5025423559 0.198E-03 0.4558489919 0.0080461668 5119.3256
87 -193.5025425401 0.195E-03 0.4558763518 0.0080456881 5174.8080
88 -193.5025176592 0.195E-03 0.4556179375 0.0080431523 5190.2848
89 -193.5025412666 0.194E-03 0.4558354681 0.0080457239 5234.3309
91 -193.5025916073 0.194E-03 0.4563751072 0.0080507589 5275.5531
93 -193.5026031575 0.190E-03 0.4564824892 0.0080517376 5287.5087
94 -193.5025747708 0.190E-03 0.4561940194 0.0080489921 5299.8236
95 -193.5025523221 0.190E-03 0.4559872411 0.0080462724 5310.5926
96 -193.5025819594 0.190E-03 0.4562636206 0.0080497179 5355.4649
97 -193.5025836685 0.188E-03 0.4562620858 0.0080499568 5407.5566
100 -193.5026301362 0.187E-03 0.4567364715 0.0080544767 5425.9234
103 -193.5026338303 0.185E-03 0.4567093189 0.0080557524 5447.0483
104 -193.5026326596 0.183E-03 0.4566137699 0.0080568914 5493.2328
105 -193.5026604383 0.178E-03 0.4568533086 0.0080601389 5536.2154
106 -193.5026892640 0.179E-03 0.4570963284 0.0080636687 5550.4855
107 -193.5026841929 0.177E-03 0.4570330880 0.0080634404 5598.3051
110 -193.5026922618 0.174E-03 0.4571574838 0.0080634745 5624.0707
111 -193.5026775942 0.173E-03 0.4569750840 0.0080624565 5638.4762
112 -193.5027364899 0.181E-03 0.4575858852 0.0080681534 5662.8357
113 -193.5027236437 0.180E-03 0.4574360137 0.0080671625 5702.6091
117 -193.5026986899 0.176E-03 0.4572716686 0.0080637957 5740.0117
118 -193.5026981268 0.175E-03 0.4573239883 0.0080629886 5746.5417
119 -193.5027017185 0.174E-03 0.4573203273 0.0080638196 5801.5098
120 -193.5026947885 0.172E-03 0.4572222738 0.0080634079 5826.1309
123 -193.5026777786 0.169E-03 0.4570834203 0.0080613693 5886.6746
124 -193.5026591754 0.168E-03 0.4569162027 0.0080591959 5907.8537
125 -193.5026521014 0.167E-03 0.4568363630 0.0080586669 5951.0538
126 -193.5026471267 0.166E-03 0.4567855366 0.0080581856 6002.8435
128 -193.5026644473 0.164E-03 0.4569660923 0.0080600177 6017.7169
129 -193.5026666163 0.165E-03 0.4570892267 0.0080589806 6020.2902
131 -193.5026832898 0.164E-03 0.4572119228 0.0080613998 6048.9217
132 -193.5026812997 0.162E-03 0.4571683814 0.0080615104 6081.5848
134 -193.5027044288 0.161E-03 0.4573880836 0.0080641824 6102.6738
136 -193.5026864918 0.160E-03 0.4572038664 0.0080624762 6161.8717
138 -193.5026800144 0.158E-03 0.4571190880 0.0080620691 6205.8687
139 -193.5026583439 0.155E-03 0.4569868085 0.0080584426 6213.2337
140 -193.5026646184 0.154E-03 0.4570666156 0.0080588272 6230.4299
142 -193.5026967768 0.153E-03 0.4573868236 0.0080618714 6274.5368
143 -193.5026890037 0.152E-03 0.4573162960 0.0080609301 6282.1687
144 -193.5026878987 0.151E-03 0.4573410793 0.0080602773 6330.2679
146 -193.5027180609 0.156E-03 0.4576419553 0.0080634876 6345.0674
147 -193.5027018028 0.155E-03 0.4575029839 0.0080616046 6367.7865
148 -193.5026777319 0.156E-03 0.4572749394 0.0080588910 6374.4609
149 -193.5026677276 0.156E-03 0.4571785273 0.0080578615 6414.6584
150 -193.5026324387 0.153E-03 0.4568468798 0.0080540454 6510.7976
155 -193.5026408779 0.148E-03 0.4569106857 0.0080551227 6535.3803
156 -193.5026472520 0.148E-03 0.4570037508 0.0080552626 6583.3177
157 -193.5026457224 0.147E-03 0.4569805284 0.0080551767 6603.4061
159 -193.5026627122 0.146E-03 0.4571476558 0.0080569514 6614.7377
160 -193.5026763312 0.139E-03 0.4572882664 0.0080580992 6637.6277
162 -193.5026789893 0.138E-03 0.4573114462 0.0080584364 6682.8397
163 -193.5026920481 0.138E-03 0.4574169478 0.0080601260 6746.2218
164 -193.5026701194 0.138E-03 0.4572096183 0.0080576556 6750.1257
167 -193.5026626322 0.138E-03 0.4571566486 0.0080565359 6785.7736
168 -193.5026884032 0.139E-03 0.4573912842 0.0080594923 6799.7619
170 -193.5026860832 0.138E-03 0.4573882631 0.0080588849 6840.5902
171 -193.5026773803 0.138E-03 0.4573218967 0.0080577705 6916.1384
174 -193.5027074532 0.137E-03 0.4575807702 0.0080616047 6919.4403
175 -193.5027127574 0.136E-03 0.4576323623 0.0080622126 6983.9375
176 -193.5027190501 0.135E-03 0.4577164221 0.0080626163 6988.2497
177 -193.5027053743 0.135E-03 0.4575786097 0.0080612470 7021.0837
180 -193.5027323968 0.134E-03 0.4578519563 0.0080641705 7025.5747
182 -193.5027238193 0.133E-03 0.4577744861 0.0080632612 7097.1557
186 -193.5026958893 0.129E-03 0.4576166448 0.0080585878 7117.8536
187 -193.5026903629 0.129E-03 0.4575332381 0.0080583040 7121.2738
188 -193.5026918769 0.128E-03 0.4575691499 0.0080581332 7150.3734
189 -193.5026841701 0.128E-03 0.4574853628 0.0080574986 7155.2007
190 -193.5026870608 0.127E-03 0.4574858866 0.0080581070 7195.7604
191 -193.5026848444 0.126E-03 0.4574886301 0.0080576622 7203.4005
192 -193.5026807146 0.126E-03 0.4574557398 0.0080572629 7212.6777
193 -193.5026778709 0.125E-03 0.4574246446 0.0080569648 7277.5627
194 -193.5026795336 0.125E-03 0.4574363206 0.0080571029 7287.1389
195 -193.5027058167 0.123E-03 0.4576733564 0.0080599126 7298.8153
197 -193.5027018926 0.122E-03 0.4576275444 0.0080596493 7307.8908
198 -193.5027000966 0.121E-03 0.4575813625 0.0080598160 7362.2739
201 -193.5027190608 0.120E-03 0.4577829602 0.0080616605 7372.9306
203 -193.5027287609 0.119E-03 0.4578656385 0.0080627816 7384.3095
204 -193.5027211143 0.119E-03 0.4577888482 0.0080619712 7630.3590
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 54.367615 GB ] [ VIRT MEM : 57.781162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 109205.029586 s ] [ CPU TIME: 7093334.377004 s ] <<<<< ..
* Number of generators 83867829
.. >>>>> [ RES MEM : 54.367615 GB ] [ VIRT MEM : 57.781162 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 109205.203516 s ] [ CPU TIME: 7093334.549814 s ] <<<<< ..
* Number of selectors 83867829
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9143763311681575
Summary at N_det = 83886080
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -193.44285857
# PT2 -0.05989846 0.00011600
# rPT2 -0.05941923 0.00011507
#
# E+PT2 -193.50275702 0.00011600
# E+rPT2 -193.50227780 0.00011507
# ============ =============================
N_det = 83886080
N_states = 1
* State 1
< S^2 > = 6.980371598887794E-003
E = -193.442858567247
Variance = 0.458172911258608
PT norm = 8.980624785814319E-002
PT2 = -5.989845686537879E-002
rPT2 = -5.941923113121823E-002
E+PT2 = -193.502757024112 +/- 1.159984485430214E-004
E+rPT2 = -193.502277798378 +/- 1.150703872109999E-004
-----
Energy components
=================
State 1
---------
Vnn = 156.890015661540
Ven = -762.967051863783
Vee = 219.361347675013
Vecp = 0.000000000000000E+000
T = 193.272829959984
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0643 -193.55461927
=========== ===================
* Number of unique beta determinants 6705403
* Number of unique alpha determinants 6707720
.. >>>>> [ RES MEM : 88.475727 GB ] [ VIRT MEM : 98.143600 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 141922.327251 s ] [ CPU TIME: 9304453.242023 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 167772160
* Number of threads for diagonalization 72
* Memory(Gb) 242.3157705403864
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
Program exited with code 41.
Wall time: 39:27:33

8613
cyclopentadiene/cc-pvdz/slurm-519954.out Normal file
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5132
imidazole/cc-pvdz/imidazole.restart.slaves.out Normal file
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807
imidazole/cc-pvdz/imidazole.restart2.nofci.out Normal file
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@ -0,0 +1,807 @@
Master : olympecomp74.bullx
Slaves : olympecomp75.bullx,olympecomp72.bullx,olympecomp76.bullx,olympecomp79.bullx,olympecomp80.bullx,olympecomp81.bullx,olympecomp78.bullx,olympecomp77.bullx,olympecomp73.bullx
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Warning:
Two-electron integrals were not saved to disk in a previous run.
If the 4-index transformation takes time, you may consider
killing this job and running
qp_run four_idx_transform imidazole.restart
as a single-node job before re-submitting the current job.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Date: 29/12/2020 12:37:50
===============
Quantum Package
===============
Git Commit: Fix space in size for EZFIO.cfg
Git Date : Fri Oct 16 14:24:01 2020 +0200
Git SHA1 : fd990ec9ca7a51ee7a8ff855ee6e3a6929b0dc7b
EZFIO Dir : imidazole.restart
Task server running : tcp://172.28.0.90:41279
* mo_num 90
.. >>>>> [ IO READ: mo_class ] <<<<< ..
.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.002994 s ] [ CPU TIME: 0.288765 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.010887 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.010601 s ] [ CPU TIME: 0.737370 s ] <<<<< ..
* N_int 2
MO map initialized: 8386560
.. >>>>> [ IO READ: io_ao_two_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 0.011089 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.026388 s ] [ CPU TIME: 1.679801 s ] <<<<< ..
.. >>>>> [ IO READ: ao_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011089 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.039702 s ] [ CPU TIME: 2.477332 s ] <<<<< ..
AO map initialized : 10399080
.. >>>>> [ IO READ: ao_power ] <<<<< ..
.. >>>>> [ RES MEM : 0.011314 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.047547 s ] [ CPU TIME: 2.943156 s ] <<<<< ..
.. >>>>> [ IO READ: ao_prim_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.011345 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.051243 s ] [ CPU TIME: 3.177331 s ] <<<<< ..
.. >>>>> [ IO READ: ao_expo ] <<<<< ..
.. >>>>> [ RES MEM : 0.011387 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.056380 s ] [ CPU TIME: 3.486259 s ] <<<<< ..
.. >>>>> [ IO READ: ao_coef ] <<<<< ..
.. >>>>> [ RES MEM : 0.011425 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.060378 s ] [ CPU TIME: 3.730998 s ] <<<<< ..
.. >>>>> [ IO READ: ao_nucl ] <<<<< ..
.. >>>>> [ RES MEM : 0.011600 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.065465 s ] [ CPU TIME: 4.071010 s ] <<<<< ..
.. >>>>> [ IO READ: ao_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.011600 GB ] [ VIRT MEM : 4.857990 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.066996 s ] [ CPU TIME: 4.174586 s ] <<<<< ..
Providing the AO integrals
.. >>>>> [ IO READ: nucl_num ] <<<<< ..
.. >>>>> [ RES MEM : 0.013073 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.123224 s ] [ CPU TIME: 7.473735 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_label ] <<<<< ..
.. >>>>> [ RES MEM : 0.013210 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.127081 s ] [ CPU TIME: 7.733919 s ] <<<<< ..
.. >>>>> [ IO READ: nucl_charge ] <<<<< ..
.. >>>>> [ RES MEM : 0.013233 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.131054 s ] [ CPU TIME: 8.001724 s ] <<<<< ..
.. >>>>> [ RES MEM : 0.013245 GB ] [ VIRT MEM : 5.002678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 0.134313 s ] [ CPU TIME: 8.222134 s ] <<<<< ..
Nuclear Coordinates (Angstroms)
===============================
================ ============ ============ ============ ============
Atom Charge X Y Z
================ ============ ============ ============ ============
C 6.000000 0.220470 1.090138 0.000000
C 6.000000 -0.807622 -0.859083 0.000000
C 6.000000 0.551194 -1.021351 0.000000
N 7.000000 -1.007266 0.502268 0.000000
N 7.000000 1.186497 0.201529 0.000000
H 1.000000 0.346620 2.157711 0.000000
H 1.000000 -1.891812 0.974232 0.000000
H 1.000000 -1.621208 -1.558740 0.000000
H 1.000000 1.104255 -1.942086 0.000000
================ ============ ============ ============ ============
Sorting the map
AO integrals provided:
Size of AO map : 67.8052654266357 MB
Number of AO integrals : 5515596
cpu time : 267.719508000000 s
wall time : 4.21279001235962 s ( x 63.5492173154978 )
AO -> MO integrals transformation
---------------------------------
Read mo_coef
.. >>>>> [ IO READ: mo_integrals_threshold ] <<<<< ..
.. >>>>> [ RES MEM : 0.088280 GB ] [ VIRT MEM : 5.138596 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 4.302321 s ] [ CPU TIME: 272.311291 s ] <<<<< ..
Buffers : 25.31765 MB / core
28.42105 % in 2.71256899833679 s 5.08111190795898 MB
Molecular integrals provided:
Size of MO map 93.0666275024414 MB
Number of MO integrals: 4859682
cpu time : 285.692863000000 s
wall time : 4.28904891014099 s ( x 66.6098403132010 )
.. >>>>> [ IO READ: n_states ] <<<<< ..
.. >>>>> [ RES MEM : 0.650036 GB ] [ VIRT MEM : 5.777645 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.571762 s ] [ CPU TIME: 557.791072 s ] <<<<< ..
* mo_label Natural
.. >>>>> [ IO READ: read_wf ] <<<<< ..
.. >>>>> [ RES MEM : 0.650036 GB ] [ VIRT MEM : 5.777645 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 8.574011 s ] [ CPU TIME: 557.950334 s ] <<<<< ..
* Number of determinants 41915805
* Dimension of the psi arrays 41915805
Read psi_coef 41915805 1
Starting slaves
.. >>>>> [ IO READ: elec_beta_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.272507 GB ] [ VIRT MEM : 6.402653 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.913484 s ] [ CPU TIME: 1883.154764 s ] <<<<< ..
.. >>>>> [ IO READ: elec_alpha_num ] <<<<< ..
.. >>>>> [ RES MEM : 1.272507 GB ] [ VIRT MEM : 6.402653 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 98.914046 s ] [ CPU TIME: 1883.155139 s ] <<<<< ..
Read psi_det
.. >>>>> [ IO READ: do_pt2 ] <<<<< ..
.. >>>>> [ RES MEM : 3.771507 GB ] [ VIRT MEM : 8.901684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 445.943768 s ] [ CPU TIME: 6840.037579 s ] <<<<< ..
.. >>>>> [ RES MEM : 3.771584 GB ] [ VIRT MEM : 8.901684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 446.070037 s ] [ CPU TIME: 6844.438198 s ] <<<<< ..
.. >>>>> [ IO READ: selection_factor ] <<<<< ..
.. >>>>> [ RES MEM : 3.771584 GB ] [ VIRT MEM : 8.901684 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 446.081222 s ] [ CPU TIME: 6845.164276 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.018528 GB ] [ VIRT MEM : 10.151199 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 451.213308 s ] [ CPU TIME: 7073.116419 s ] <<<<< ..
.. >>>>> [ IO READ: s2_eig ] <<<<< ..
.. >>>>> [ RES MEM : 5.031368 GB ] [ VIRT MEM : 10.162941 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 451.226594 s ] [ CPU TIME: 7074.029371 s ] <<<<< ..
.. >>>>> [ IO READ: variance_max ] <<<<< ..
.. >>>>> [ RES MEM : 5.031368 GB ] [ VIRT MEM : 10.162941 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 451.227335 s ] [ CPU TIME: 7074.081851 s ] <<<<< ..
.. >>>>> [ IO READ: distributed_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 5.031368 GB ] [ VIRT MEM : 10.162941 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 451.245684 s ] [ CPU TIME: 7075.363620 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_max_full ] <<<<< ..
.. >>>>> [ RES MEM : 5.031368 GB ] [ VIRT MEM : 10.162941 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 451.246417 s ] [ CPU TIME: 7075.415310 s ] <<<<< ..
.. >>>>> [ RES MEM : 5.031368 GB ] [ VIRT MEM : 10.162941 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 451.257676 s ] [ CPU TIME: 7076.201535 s ] <<<<< ..
Read n_states_diag
* Number of unique beta determinants 3177558
* Number of unique alpha determinants 3128692
.. >>>>> [ IO READ: io_mo_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.261902 GB ] [ VIRT MEM : 19.896759 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 482.644854 s ] [ CPU TIME: 7658.170600 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_e_n ] <<<<< ..
.. >>>>> [ RES MEM : 12.261902 GB ] [ VIRT MEM : 19.896759 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 482.713486 s ] [ CPU TIME: 7663.032122 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.264973 GB ] [ VIRT MEM : 19.962978 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 482.781759 s ] [ CPU TIME: 7667.727493 s ] <<<<< ..
.. >>>>> [ IO READ: io_ao_integrals_kinetic ] <<<<< ..
.. >>>>> [ RES MEM : 12.264973 GB ] [ VIRT MEM : 19.962978 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 482.797928 s ] [ CPU TIME: 7668.872502 s ] <<<<< ..
.. >>>>> [ IO READ: io_mo_one_e_integrals ] <<<<< ..
.. >>>>> [ RES MEM : 12.265579 GB ] [ VIRT MEM : 19.962978 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 482.817905 s ] [ CPU TIME: 7669.149634 s ] <<<<< ..
Providing the one-electron integrals
.. >>>>> [ IO READ: do_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 12.265579 GB ] [ VIRT MEM : 19.962978 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 482.836757 s ] [ CPU TIME: 7670.455882 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_relative_error ] <<<<< ..
.. >>>>> [ RES MEM : 13.886345 GB ] [ VIRT MEM : 25.021343 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2147.833899 s ] [ CPU TIME: 116174.760234 s ] <<<<< ..
.. >>>>> [ IO READ: correlation_energy_ratio_max ] <<<<< ..
.. >>>>> [ RES MEM : 13.886345 GB ] [ VIRT MEM : 25.021343 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2147.834499 s ] [ CPU TIME: 116174.760633 s ] <<<<< ..
.. >>>>> [ IO READ: io_nuclear_repulsion ] <<<<< ..
.. >>>>> [ RES MEM : 13.886345 GB ] [ VIRT MEM : 25.021343 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2147.835069 s ] [ CPU TIME: 116174.761019 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.886345 GB ] [ VIRT MEM : 25.021343 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2147.835255 s ] [ CPU TIME: 116174.761144 s ] <<<<< ..
* Nuclear repulsion energy 163.5043497210638
.. >>>>> [ IO READ: weight_one_e_dm ] <<<<< ..
.. >>>>> [ RES MEM : 13.886345 GB ] [ VIRT MEM : 25.021343 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2147.835899 s ] [ CPU TIME: 116174.761524 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_max ] <<<<< ..
.. >>>>> [ RES MEM : 16.228664 GB ] [ VIRT MEM : 27.364624 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2150.100703 s ] [ CPU TIME: 116215.532786 s ] <<<<< ..
.. >>>>> [ IO READ: threshold_generators ] <<<<< ..
.. >>>>> [ RES MEM : 16.228664 GB ] [ VIRT MEM : 27.364624 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2150.101292 s ] [ CPU TIME: 116215.533178 s ] <<<<< ..
* Target maximum memory (GB) 2000
.. >>>>> [ IO READ: threshold_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 16.228664 GB ] [ VIRT MEM : 27.364624 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2150.102021 s ] [ CPU TIME: 116215.533648 s ] <<<<< ..
.. >>>>> [ IO READ: davidson_sze_max ] <<<<< ..
.. >>>>> [ RES MEM : 17.477688 GB ] [ VIRT MEM : 28.614140 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2151.075365 s ] [ CPU TIME: 116216.463978 s ] <<<<< ..
.. >>>>> [ IO READ: state_following ] <<<<< ..
.. >>>>> [ RES MEM : 17.788815 GB ] [ VIRT MEM : 28.926643 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2152.181580 s ] [ CPU TIME: 116295.899147 s ] <<<<< ..
.. >>>>> [ IO READ: only_expected_s2 ] <<<<< ..
.. >>>>> [ RES MEM : 17.788815 GB ] [ VIRT MEM : 28.926643 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2152.182906 s ] [ CPU TIME: 116295.994163 s ] <<<<< ..
.. >>>>> [ IO READ: disk_based_davidson ] <<<<< ..
.. >>>>> [ RES MEM : 17.788815 GB ] [ VIRT MEM : 28.926643 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2152.183760 s ] [ CPU TIME: 116296.055105 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.788815 GB ] [ VIRT MEM : 28.926643 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 2152.184162 s ] [ CPU TIME: 116296.083896 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 41915805
* Number of threads for diagonalization 72
* Memory(Gb) 64.97600493952632
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.5028784529 0.005424 0.123E-10
2 -225.5028784529 0.005424 0.588E-11
====== ================ =========== ===========
.. >>>>> [ RES MEM : 43.407150 GB ] [ VIRT MEM : 77.054054 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5520.862516 s ] [ CPU TIME: 337576.370809 s ] <<<<< ..
.. >>>>> [ RES MEM : 17.486732 GB ] [ VIRT MEM : 28.646320 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 5523.107074 s ] [ CPU TIME: 337584.946731 s ] <<<<< ..
* Energy of state 1 -225.5028784529238
* S^2 of state 1 0.5424161571379149E-02
* Saved determinants 41915805
--------------------------------------------------------------------------------
.. >>>>> [ IO READ: weight_selection ] <<<<< ..
.. >>>>> [ RES MEM : 15.930256 GB ] [ VIRT MEM : 27.085308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6066.697936 s ] [ CPU TIME: 344161.683050 s ] <<<<< ..
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ IO READ: pseudo_sym ] <<<<< ..
.. >>>>> [ RES MEM : 15.930256 GB ] [ VIRT MEM : 27.085308 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6066.709699 s ] [ CPU TIME: 344162.515602 s ] <<<<< ..
.. >>>>> [ IO READ: h0_type ] <<<<< ..
.. >>>>> [ RES MEM : 13.951283 GB ] [ VIRT MEM : 20.470253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6086.833542 s ] [ CPU TIME: 344602.144150 s ] <<<<< ..
.. >>>>> [ RES MEM : 13.951283 GB ] [ VIRT MEM : 20.470253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6086.847170 s ] [ CPU TIME: 344603.110963 s ] <<<<< ..
* Number of generators 41895243
.. >>>>> [ RES MEM : 13.951283 GB ] [ VIRT MEM : 20.470253 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6086.941088 s ] [ CPU TIME: 344609.856496 s ] <<<<< ..
* Number of selectors 41895243
* Number of comb teeth 100
* Number of core MOs 5
* pt2_n_tasks_max 638
* PT2 Energy denominator -225.5028784529238
.. >>>>> [ RES MEM : 25.194313 GB ] [ VIRT MEM : 31.718678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6115.609467 s ] [ CPU TIME: 345805.213738 s ] <<<<< ..
* Number of generators 41895243
.. >>>>> [ RES MEM : 25.194313 GB ] [ VIRT MEM : 31.718678 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6115.699608 s ] [ CPU TIME: 345805.303601 s ] <<<<< ..
* Number of selectors 41895243
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 42365575
* Number of fragmented tasks 9074
* Number of threads for PT2 72
* Memory (Gb) 22.30574988055974
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
* Number of virtual MOs 0
* Number of active MOs 85
Active MOs:
6 7 8 9 10 11
12 13 14 15 16 17
18 19 20 21 22 23
24 25 26 27 28 29
30 31 32 33 34 35
36 37 38 39 40 41
42 43 44 45 46 47
48 49 50 51 52 53
54 55 56 57 58 59
60 61 62 63 64 65
66 67 68 69 70 71
72 73 74 75 76 77
78 79 80 81 82 83
84 85 86 87 88 89
90
* Number of inactive MOs 0
.. >>>>> [ IO READ: pert_2rdm ] <<<<< ..
.. >>>>> [ RES MEM : 37.878555 GB ] [ VIRT MEM : 46.721848 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 6268.313436 s ] [ CPU TIME: 347226.676058 s ] <<<<< ..
3 -225.5688440449 0.623E-03 0.5359051447 0.0083718969 754.3689
4 -225.5692074076 0.503E-03 0.5399034370 0.0083996968 863.1507
5 -225.5696714516 0.660E-03 0.5438851455 0.0084604561 956.0435
7 -225.5697799083 0.563E-03 0.5445288772 0.0084735419 1064.2690
9 -225.5703467914 0.784E-03 0.5513427316 0.0085248471 1096.0942
10 -225.5705984712 0.672E-03 0.5526305133 0.0085678905 1211.1840
13 -225.5704796144 0.525E-03 0.5507454502 0.0085654635 1229.2504
14 -225.5701655513 0.581E-03 0.5478394866 0.0085285498 1320.5299
18 -225.5703455253 0.678E-03 0.5493971574 0.0085527786 1344.2109
20 -225.5701195696 0.630E-03 0.5471809918 0.0085307212 1435.3707
22 -225.5700748514 0.572E-03 0.5464130665 0.0085307783 1515.7672
23 -225.5702329965 0.561E-03 0.5478872242 0.0085476869 1614.7407
28 -225.5698965256 0.491E-03 0.5446403192 0.0085135958 1669.0127
31 -225.5697058303 0.449E-03 0.5422190588 0.0085004661 1749.1067
35 -225.5696066635 0.406E-03 0.5413380020 0.0084890072 1750.7147
43 -225.5697305117 0.352E-03 0.5430463786 0.0084943761 1845.5307
44 -225.5698315623 0.355E-03 0.5442156842 0.0085027528 1975.7759
53 -225.5698176426 0.304E-03 0.5440774229 0.0084994938 2030.1677
83 -225.5696347529 0.219E-03 0.5419352027 0.0084848888 2080.4157
95 -225.5695412826 0.201E-03 0.5410070688 0.0084744497 2082.2719
96 -225.5695351935 0.199E-03 0.5409221051 0.0084740873 2089.4190
97 -225.5695296127 0.197E-03 0.5408203215 0.0084741503 2099.4049
98 -225.5695401395 0.196E-03 0.5409417564 0.0084751422 2119.5397
100 -225.5695066999 0.193E-03 0.5406252621 0.0084715605 2121.9127
103 -225.5695117639 0.190E-03 0.5406530669 0.0084725731 2159.1408
104 -225.5694897172 0.189E-03 0.5404344225 0.0084703077 2179.0659
105 -225.5694812192 0.188E-03 0.5402949926 0.0084699839 2181.7410
107 -225.5694918381 0.191E-03 0.5403337939 0.0084721442 2189.0789
109 -225.5694470892 0.190E-03 0.5398625992 0.0084678199 2197.8531
113 -225.5694401334 0.185E-03 0.5398248560 0.0084667070 2231.7027
114 -225.5694350047 0.184E-03 0.5397856216 0.0084659747 2235.7677
119 -225.5694209905 0.180E-03 0.5396247927 0.0084652147 2258.8958
120 -225.5694157390 0.178E-03 0.5395598353 0.0084647553 2267.0327
122 -225.5693766074 0.178E-03 0.5391512875 0.0084609056 2293.0931
125 -225.5693884541 0.173E-03 0.5393280697 0.0084610044 2326.7057
131 -225.5694325085 0.166E-03 0.5397530603 0.0084659364 2335.1314
132 -225.5694411417 0.165E-03 0.5398582027 0.0084666238 2342.3942
134 -225.5694382706 0.162E-03 0.5398370503 0.0084662808 2450.2307
147 -225.5693965457 0.160E-03 0.5394469825 0.0084619305 2457.5377
149 -225.5693642711 0.158E-03 0.5391614713 0.0084584482 2475.4327
157 -225.5693711226 0.152E-03 0.5392902331 0.0084581352 2511.2397
159 -225.5693752574 0.151E-03 0.5393224031 0.0084586076 2517.9137
162 -225.5693474397 0.149E-03 0.5390343488 0.0084559202 2523.0091
163 -225.5693791137 0.147E-03 0.5393585247 0.0084588257 2526.9048
165 -225.5693998997 0.148E-03 0.5395968131 0.0084607239 2535.1651
167 -225.5693895262 0.146E-03 0.5395023696 0.0084595846 2602.1157
172 -225.5693828190 0.144E-03 0.5394133043 0.0084593835 2606.2849
176 -225.5693714414 0.141E-03 0.5392942285 0.0084582427 2609.1577
177 -225.5693612946 0.140E-03 0.5391896403 0.0084572239 2642.7567
179 -225.5693950594 0.144E-03 0.5395479628 0.0084605284 2653.5205
185 -225.5693695062 0.141E-03 0.5392189729 0.0084590954 2659.0617
188 -225.5693846392 0.140E-03 0.5394085595 0.0084602609 2723.8929
198 -225.5693680836 0.136E-03 0.5392571531 0.0084583415 2728.9737
205 -225.5693886156 0.130E-03 0.5394663855 0.0084601915 2754.2157
206 -225.5693787679 0.130E-03 0.5393460945 0.0084594069 2878.2240
207 -225.5693897344 0.130E-03 0.5394822287 0.0084602393 2882.1669
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 31.082939 GB ] [ VIRT MEM : 36.862850 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9178.172474 s ] [ CPU TIME: 542073.418490 s ] <<<<< ..
* Number of generators 41895243
.. >>>>> [ RES MEM : 31.082939 GB ] [ VIRT MEM : 36.862850 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9178.258867 s ] [ CPU TIME: 542073.504615 s ] <<<<< ..
* Number of selectors 41895243
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9101416729060251
Summary at N_det = 41915805
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.50287845
# PT2 -0.06646173 0.00011897
# rPT2 -0.06590445 0.00011797
#
# E+PT2 -225.56934018 0.00011897
# E+rPT2 -225.56878290 0.00011797
# ============ =============================
N_det = 41915805
N_states = 1
* State 1
< S^2 > = 5.424161571379149E-003
E = -225.502878452924
Variance = 0.538900212955558
PT norm = 9.195552817359962E-002
PT2 = -6.646172645624154E-002
rPT2 = -6.590445034219762E-002
E+PT2 = -225.569340179380 +/- 1.189695999238109E-004
E+rPT2 = -225.568782903266 +/- 1.179720496062074E-004
-----
.. >>>>> [ IO READ: io_mo_integrals_pseudo ] <<<<< ..
.. >>>>> [ RES MEM : 31.056763 GB ] [ VIRT MEM : 36.665405 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9199.765153 s ] [ CPU TIME: 543214.720771 s ] <<<<< ..
Energy components
=================
Vnn : Nucleus-Nucleus potential energy
Ven : Electron-Nucleus potential energy
Vee : Electron-Electron potential energy
Vecp : Potential energy of the pseudo-potentials
T : Electronic kinetic energy
State 1
---------
Vnn = 163.504349721064
Ven = -853.041388378104
Vee = 238.778767697778
Vecp = 0.000000000000000E+000
T = 225.255392506339
.. >>>>> [ IO READ: energy_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 31.057072 GB ] [ VIRT MEM : 36.665405 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9606.509343 s ] [ CPU TIME: 572424.389409 s ] <<<<< ..
.. >>>>> [ IO READ: pt2_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 31.057076 GB ] [ VIRT MEM : 36.665405 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9606.532353 s ] [ CPU TIME: 572425.989214 s ] <<<<< ..
.. >>>>> [ IO READ: n_det_iterations ] <<<<< ..
.. >>>>> [ RES MEM : 31.057087 GB ] [ VIRT MEM : 36.665405 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9606.562362 s ] [ CPU TIME: 572428.092222 s ] <<<<< ..
.. >>>>> [ IO READ: pruning ] <<<<< ..
.. >>>>> [ RES MEM : 31.057098 GB ] [ VIRT MEM : 36.665405 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 9606.627421 s ] [ CPU TIME: 572432.675252 s ] <<<<< ..
* Number of unique beta determinants 4612251
* Number of unique alpha determinants 4584011
.. >>>>> [ RES MEM : 45.200966 GB ] [ VIRT MEM : 55.818886 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 16812.562570 s ] [ CPU TIME: 1051425.451393 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 83806730
* Number of threads for diagonalization 72
* Memory(Gb) 124.7701956480742
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -225.5028769183 0.005424 0.950E-03
2 -225.5111345670 0.006816 0.167E-03
3 -225.5114292670 0.007093 0.245E-04
4 -225.5114740747 0.007201 0.123E-05
5 -225.5114800157 0.007215 0.200E-06
6 -225.5114811484 0.007215 0.514E-07
7 -225.5114814254 0.007216 0.119E-07
8 -225.5114814938 0.007216 0.301E-08
9 -225.5114815101 0.007216 0.720E-09
10 -225.5114815138 0.007216 0.172E-09
11 -225.5114815147 0.007216 0.429E-10
====== ================ =========== ===========
.. >>>>> [ RES MEM : 130.037823 GB ] [ VIRT MEM : 151.865482 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95979.493538 s ] [ CPU TIME: 6293637.305940 s ] <<<<< ..
.. >>>>> [ RES MEM : 44.493919 GB ] [ VIRT MEM : 55.080795 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 95988.545291 s ] [ CPU TIME: 6293647.058567 s ] <<<<< ..
* Energy of state 1 -225.5114815146952
* S^2 of state 1 0.7215747222183620E-02
* Saved determinants 83806730
--------------------------------------------------------------------------------
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 40.533718 GB ] [ VIRT MEM : 45.449310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97131.947723 s ] [ CPU TIME: 6308198.370034 s ] <<<<< ..
* Number of generators 83774363
.. >>>>> [ RES MEM : 40.533718 GB ] [ VIRT MEM : 45.449310 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97132.134095 s ] [ CPU TIME: 6308211.192322 s ] <<<<< ..
* Number of selectors 83774363
* Number of comb teeth 100
* pt2_n_tasks_max 638
* PT2 Energy denominator -225.5114815146952
.. >>>>> [ RES MEM : 54.894253 GB ] [ VIRT MEM : 59.814381 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97201.218370 s ] [ CPU TIME: 6311004.450041 s ] <<<<< ..
* Number of generators 83774363
.. >>>>> [ RES MEM : 54.894253 GB ] [ VIRT MEM : 59.814381 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 97201.396666 s ] [ CPU TIME: 6311004.627844 s ] <<<<< ..
* Number of selectors 83774363
* Number of comb teeth 100
* pt2_n_tasks_max 638
* Number of tasks 84247408
* Number of fragmented tasks 9468
* Number of threads for PT2 72
* Memory (Gb) 26.56107337404043
========== ================= =========== =============== =============== =================
Samples Energy Stat. Err Variance Norm Seconds
========== ================= =========== =============== =============== =================
3 -225.5724772998 0.216E-02 0.4963948679 0.0077510923 1332.5086
4 -225.5720039816 0.160E-02 0.4911229654 0.0077055529 1440.5392
5 -225.5726287925 0.133E-02 0.4971684075 0.0077761869 1578.2643
7 -225.5722001588 0.100E-02 0.4938151056 0.0077091951 1662.9869
8 -225.5720572359 0.920E-03 0.4928967101 0.0076891676 1832.5298
9 -225.5721898835 0.833E-03 0.4934485318 0.0077098431 1923.7240
10 -225.5721023217 0.734E-03 0.4922923768 0.0077039418 1962.7901
12 -225.5720587243 0.669E-03 0.4919433553 0.0076950213 2139.5044
14 -225.5722426669 0.576E-03 0.4930657851 0.0077254717 2330.5736
17 -225.5723749253 0.547E-03 0.4948466248 0.0077359132 2390.7456
20 -225.5723162044 0.475E-03 0.4942139168 0.0077311998 2562.7434
23 -225.5724687752 0.475E-03 0.4964862854 0.0077405403 2600.9087
25 -225.5725741584 0.440E-03 0.4975881980 0.0077519510 2681.6716
27 -225.5726608390 0.446E-03 0.4981588489 0.0077648327 2724.1215
28 -225.5726794907 0.431E-03 0.4984638987 0.0077644152 2790.4195
29 -225.5727339527 0.419E-03 0.4988875718 0.0077715954 2918.9005
30 -225.5727580302 0.382E-03 0.4992355863 0.0077725769 2924.2685
32 -225.5729174972 0.373E-03 0.5016509251 0.0077791846 3064.3111
34 -225.5729621927 0.373E-03 0.5021524544 0.0077825273 3066.6216
35 -225.5730430390 0.371E-03 0.5027442901 0.0077939239 3113.6345
39 -225.5731091303 0.359E-03 0.5034171519 0.0078007856 3246.9405
43 -225.5730023938 0.333E-03 0.5023851434 0.0077878903 3373.3517
47 -225.5729125763 0.286E-03 0.5016648672 0.0077774651 3507.6264
65 -225.5727782733 0.228E-03 0.5001797074 0.0077638132 3512.2689
68 -225.5726860369 0.226E-03 0.4992350933 0.0077546820 3561.3185
71 -225.5726981587 0.215E-03 0.4993093863 0.0077564115 3614.4855
75 -225.5727454805 0.205E-03 0.4995750188 0.0077634727 3615.7395
76 -225.5727194636 0.204E-03 0.4993680560 0.0077601022 3636.0065
77 -225.5727230238 0.202E-03 0.4993710807 0.0077610946 3651.3960
78 -225.5727449718 0.200E-03 0.4996714047 0.0077626158 3706.4686
80 -225.5727435721 0.196E-03 0.4997518731 0.0077615051 3720.6476
82 -225.5727232463 0.190E-03 0.4995583275 0.0077592534 3729.9925
84 -225.5727484939 0.191E-03 0.4997901659 0.0077617588 3732.0803
85 -225.5727353850 0.189E-03 0.4996569254 0.0077603467 3746.6774
86 -225.5727371750 0.187E-03 0.4996964623 0.0077604663 3798.3474
87 -225.5727257896 0.185E-03 0.4995482184 0.0077595814 3854.1025
89 -225.5727843338 0.187E-03 0.5001102611 0.0077654980 3862.0890
90 -225.5727977310 0.186E-03 0.5001912861 0.0077676002 3951.3707
91 -225.5727910224 0.184E-03 0.5001136681 0.0077668079 3978.6296
98 -225.5728537901 0.175E-03 0.5005802149 0.0077755029 4002.3025
100 -225.5728421361 0.172E-03 0.5004366286 0.0077745093 4004.8485
103 -225.5728477575 0.170E-03 0.5004745221 0.0077753731 4014.2816
104 -225.5728199724 0.167E-03 0.5002497623 0.0077717204 4181.1315
117 -225.5729080556 0.159E-03 0.5013228026 0.0077783690 4186.1115
120 -225.5729198001 0.157E-03 0.5014349090 0.0077796584 4286.9395
125 -225.5729147891 0.157E-03 0.5012493398 0.0077807387 4355.9145
129 -225.5728808371 0.155E-03 0.5009646336 0.0077767885 4378.6216
134 -225.5728830302 0.151E-03 0.5009672845 0.0077770509 4413.7725
137 -225.5729132063 0.149E-03 0.5012503654 0.0077803794 4494.0436
139 -225.5729129996 0.147E-03 0.5012708276 0.0077803287 4503.2282
141 -225.5728979008 0.146E-03 0.5010392939 0.0077796219 4513.3685
145 -225.5729112787 0.142E-03 0.5012282408 0.0077801506 4536.7355
147 -225.5729133543 0.140E-03 0.5012649662 0.0077801965 4547.0932
148 -225.5729250139 0.140E-03 0.5013782135 0.0077813294 4576.1228
149 -225.5729119414 0.140E-03 0.5012338982 0.0077801676 4597.4025
152 -225.5729075594 0.135E-03 0.5012343976 0.0077792008 4676.5415
154 -225.5729164357 0.134E-03 0.5013083828 0.0077803353 4693.8297
157 -225.5729159767 0.132E-03 0.5012822324 0.0077806542 4706.7528
158 -225.5728876079 0.132E-03 0.5010072405 0.0077775944 4724.9264
159 -225.5728830113 0.131E-03 0.5009556555 0.0077771554 4726.1245
160 -225.5728927707 0.130E-03 0.5010598855 0.0077780325 4745.9855
162 -225.5729069775 0.129E-03 0.5011828632 0.0077797215 4768.5723
163 -225.5729116572 0.129E-03 0.5012114113 0.0077803554 4778.2420
165 -225.5728955515 0.128E-03 0.5009878434 0.0077794140 4849.9486
170 -225.5729073863 0.125E-03 0.5010476832 0.0077810413 4856.8351
171 -225.5728993558 0.124E-03 0.5009721324 0.0077801348 4882.6125
172 -225.5729047073 0.124E-03 0.5010068817 0.0077808357 4935.8099
177 -225.5729005051 0.121E-03 0.5009900471 0.0077801915 4956.2645
178 -225.5729042449 0.121E-03 0.5010801818 0.0077800481 5200.4827
181 -225.5728837057 0.120E-03 0.5008451921 0.0077783187 5204.0807
========== ================= =========== =============== =============== =================
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
.. >>>>> [ RES MEM : 56.518066 GB ] [ VIRT MEM : 60.643906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102767.966671 s ] [ CPU TIME: 6661015.303059 s ] <<<<< ..
* Number of generators 83774363
.. >>>>> [ RES MEM : 56.518066 GB ] [ VIRT MEM : 60.643906 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 102768.147073 s ] [ CPU TIME: 6661015.482961 s ] <<<<< ..
* Number of selectors 83774363
* Number of comb teeth 100
* pt2_n_tasks_max 638
Using pt2-matching weight in selection
# PT2 weight 1.000000
# Total weight 1.000000
* Correlation ratio 0.9173511231483668
Summary at N_det = 83806730
-----------------------------------
# ============ =============================
State 1
# ============ =============================
# E -225.51148151
# PT2 -0.06138930 0.00011644
# rPT2 -0.06091556 0.00011554
#
# E+PT2 -225.57287081 0.00011644
# E+rPT2 -225.57239707 0.00011554
# ============ =============================
N_det = 83806730
N_states = 1
* State 1
< S^2 > = 7.215747222183620E-003
E = -225.511481514695
Variance = 0.500728874255899
PT norm = 8.818722005565784E-002
PT2 = -6.138929718026344E-002
rPT2 = -6.091555775376192E-002
E+PT2 = -225.572870811875 +/- 1.164375327166914E-004
E+rPT2 = -225.572397072449 +/- 1.155389876525496E-004
-----
Energy components
=================
State 1
---------
Vnn = 163.504349721064
Ven = -853.043674215256
Vee = 238.756020144900
Vecp = 0.000000000000000E+000
T = 225.271822834597
Extrapolated energies
------------------------
State 1
=========== ===================
minimum PT2 Extrapolated energy
=========== ===================
-0.0659 -225.61652693
=========== ===================
* Number of unique beta determinants 6842824
* Number of unique alpha determinants 6888427
.. >>>>> [ RES MEM : 87.781857 GB ] [ VIRT MEM : 98.315960 GB ] <<<<< ..
.. >>>>> [ WALL TIME: 135369.728791 s ] [ CPU TIME: 8861052.002651 s ] <<<<< ..
Davidson Diagonalization
------------------------
* Number of states 1
* Number of states in diagonalization 4
* Number of determinants 167313557
* Number of threads for diagonalization 72
* Memory(Gb) 242.2414062321186
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========

8119
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@ -645,3 +645,11 @@ Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4257500808 0.007024 0.111E-02
2 -263.4352476789 0.008765 0.178E-03
3 -263.4355982474 0.009106 0.268E-04
4 -263.4356525084 0.009248 0.160E-05
5 -263.4356602337 0.009271 0.264E-06
6 -263.4356617729 0.009272 0.713E-07
7 -263.4356621633 0.009274 0.171E-07
8 -263.4356622667 0.009274 0.438E-08
9 -263.4356622928 0.009274 0.109E-08
10 -263.4356622989 0.009274 0.250E-09

13093
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@ -641,3 +641,11 @@ Iter Energy S^2 Residual
===== ================ =========== ===========
1 -247.4464663716 0.006267 0.102E-02
2 -247.4551548042 0.007994 0.160E-03
3 -247.4554701119 0.008317 0.245E-04
4 -247.4555178990 0.008445 0.145E-05
5 -247.4555249898 0.008465 0.239E-06
6 -247.4555265553 0.008467 0.697E-07
7 -247.4555269822 0.008469 0.192E-07
8 -247.4555270983 0.008469 0.507E-08
9 -247.4555271279 0.008469 0.130E-08
10 -247.4555271349 0.008469 0.308E-09

12960
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@ -643,3 +643,11 @@ Iter Energy S^2 Residual
===== ================ =========== ===========
1 -263.4596809927 0.006260 0.110E-02
2 -263.4692972297 0.008097 0.185E-03
3 -263.4696477055 0.008431 0.277E-04
4 -263.4697048465 0.008574 0.162E-05
5 -263.4697133853 0.008598 0.293E-06
6 -263.4697153550 0.008601 0.865E-07
7 -263.4697159097 0.008604 0.237E-07
8 -263.4697160585 0.008605 0.600E-08
9 -263.4697160947 0.008604 0.144E-08
10 -263.4697161029 0.008604 0.337E-09

13392
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@ -638,3 +638,11 @@ Iter Energy S^2 Residual
===== ================ =========== ===========
1 -209.4798398222 0.005594 0.871E-03
2 -209.4871696835 0.006940 0.144E-03
3 -209.4874386764 0.007218 0.227E-04
4 -209.4874777087 0.007323 0.122E-05
5 -209.4874831337 0.007340 0.180E-06
6 -209.4874841513 0.007339 0.464E-07
7 -209.4874843932 0.007340 0.110E-07
8 -209.4874844548 0.007340 0.279E-08
9 -209.4874844698 0.007340 0.677E-09
10 -209.4874844733 0.007339 0.164E-09

12770
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16187
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@ -629,3 +629,13 @@ Davidson Diagonalization
===== ================ =========== ===========
Iter Energy S^2 Residual
===== ================ =========== ===========
1 -295.4089283656 0.007407 0.117E-02
2 -295.4192207764 0.009221 0.190E-03
3 -295.4196037680 0.009581 0.290E-04
4 -295.4196663458 0.009741 0.185E-05
5 -295.4196758019 0.009767 0.339E-06
6 -295.4196779113 0.009770 0.101E-06
7 -295.4196785109 0.009773 0.257E-07
8 -295.4196786735 0.009773 0.666E-08
9 -295.4196787139 0.009773 0.160E-08
10 -295.4196787233 0.009773 0.344E-09